N-[3-(1H-indol-3-yl)-1-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-1-oxopropan-2-yl]-2-methylpropanamide

C28H36N4O2 — CID 55650442

IUPACN-[3-(1H-indol-3-yl)-1-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-1-oxopropan-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N(C)Cc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C28H36N4O2/c1-20(2)27(33)30-26(17-22-18-29-25-10-6-5-9-24(22)25)28(34)31(3)19-21-11-13-23(14-12-21)32-15-7-4-8-16-32/h5-6,9-14,18,20,26,29H,4,7-8,15-17,19H2,1-3H3,(H,30,33)
InChIKeyWQOIQIBMERRORI-UHFFFAOYSA-N
MW460.62 g/mol
LogP4.50
Rot. Bonds8

About N-[3-(1H-indol-3-yl)-1-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-1-oxopropan-2-yl]-2-methylpropanamide

N-[3-(1H-indol-3-yl)-1-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-1-oxopropan-2-yl]-2-methylpropanamide (PubChem CID 55650442) has the molecular formula C28H36N4O2 and a molecular weight of 460.62 g/mol. Its IUPAC name is N-[3-(1H-indol-3-yl)-1-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-1-oxopropan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-(1H-indol-3-yl)-1-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-1-oxopropan-2-yl]-2-methylpropanamide
PubChem CID55650442
Molecular FormulaC28H36N4O2
Molecular Weight460.62 g/mol
Exact Mass460.28
IUPAC NameN-[3-(1H-indol-3-yl)-1-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-1-oxopropan-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N(C)Cc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C28H36N4O2/c1-20(2)27(33)30-26(17-22-18-29-25-10-6-5-9-24(22)25)28(34)31(3)19-21-11-13-23(14-12-21)32-15-7-4-8-16-32/h5-6,9-14,18,20,26,29H,4,7-8,15-17,19H2,1-3H3,(H,30,33)
InChIKeyWQOIQIBMERRORI-UHFFFAOYSA-N
XLogP4.50
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[1-(azepan-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 55647817
N-[3-(1H-indol-3-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-methylpropanamide
CID 42698643
2-acetamido-N-benzyl-3-(1H-indol-3-yl)-N-methylpropanamide
CID 10736544
N-[(3,4-diethoxyphenyl)methyl]-3-(1H-indol-3-yl)-N-methyl-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propanamide
CID 19074715
4-[[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-methylamino]methyl]-N-methylbenzamide
CID 8965686
N-[3-(1H-indol-3-yl)-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide
CID 55647922
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
(2R)-2-(carbamoylamino)-3-(1H-indol-3-yl)-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]propanamide
CID 34469461
(2S)-2-acetamido-N-[[4-(difluoromethoxy)phenyl]methyl]-3-(1H-indol-3-yl)-N-methylpropanamide
CID 31239015
3-(1H-indol-3-yl)-N-methyl-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]-N-[(3,4,5-trichlorophenyl)methyl]propanamide
CID 19074829
benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate
CID 24547191
2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)-N-methylpropanamide
CID 19074601

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-indol-3-yl)-1-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-1-oxopropan-2-yl]-2-methylpropanamide?
The IUPAC name of N-[3-(1H-indol-3-yl)-1-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-1-oxopropan-2-yl]-2-methylpropanamide (CID 55650442) is N-[3-(1H-indol-3-yl)-1-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-1-oxopropan-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[3-(1H-indol-3-yl)-1-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-1-oxopropan-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[3-(1H-indol-3-yl)-1-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-1-oxopropan-2-yl]-2-methylpropanamide is CC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N(C)Cc1ccc(N2CCCCC2)cc1.
What is the InChIKey of N-[3-(1H-indol-3-yl)-1-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-1-oxopropan-2-yl]-2-methylpropanamide?
The InChIKey is WQOIQIBMERRORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O2/c1-20(2)27(33)30-26(17-22-18-29-25-10-6-5-9-24(22)25)28(34)31(3)19-21-11-13-23(14-12-21)32-15-7-4-8-16-32/h5-6,9-14,18,20,26,29H,4,7-8,15-17,19H2,1-3H3,(H,30,33).
What are the key properties of N-[3-(1H-indol-3-yl)-1-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-1-oxopropan-2-yl]-2-methylpropanamide?
N-[3-(1H-indol-3-yl)-1-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-1-oxopropan-2-yl]-2-methylpropanamide has a molecular weight of 460.62 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-indol-3-yl)-1-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-1-oxopropan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 55650442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).